ACCESSION: MSBNK-HBM4EU-HB003776
RECORD_TITLE: Citreoviridin; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 89
CH$NAME: Citreoviridin
CH$NAME: 6-[8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H30O6
CH$EXACT_MASS: 402.2042
CH$SMILES: CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=C(C(=CC(=O)O2)OC)C)O)(C)O
CH$IUPAC: InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3
CH$LINK: CAS
25425-12-1
CH$LINK: PUBCHEM
CID:293275
CH$LINK: INCHIKEY
JLSVDPQAIKFBTO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
258843
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.725 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 403.2119
MS$FOCUSED_ION: PRECURSOR_M/Z 403.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3639468.507568
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0
PK$SPLASH: splash10-00li-1900000000-6a2a17b85b3d4b32a03d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0491 C5H7O+ 1 83.0491 -1.08
89.0595 C4H9O2+ 1 89.0597 -2.32
95.0853 C7H11+ 1 95.0855 -2.9
105.0697 C8H9+ 1 105.0699 -2.12
109.0648 C7H9O+ 1 109.0648 0.53
119.0855 C9H11+ 1 119.0855 0.1
123.081 C8H11O+ 1 123.0804 4.26
128.0619 C10H8+ 1 128.0621 -1.38
129.0698 C10H9+ 1 129.0699 -0.87
131.0858 C10H11+ 1 131.0855 1.88
139.039 C7H7O3+ 1 139.039 0.1
143.0856 C11H11+ 1 143.0855 0.45
151.0754 C9H11O2+ 1 151.0754 0.01
157.1009 C12H13+ 1 157.1012 -1.63
165.054 C9H9O3+ 1 165.0546 -4.03
167.0705 C9H11O3+ 1 167.0703 1.62
179.0698 C10H11O3+ 1 179.0703 -2.86
191.0698 C11H11O3+ 1 191.0703 -2.34
193.0858 C11H13O3+ 1 193.0859 -0.86
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
83.0491 8591.5 295
89.0595 3351.9 115
95.0853 3459.7 119
105.0697 4513.1 155
109.0648 2855.2 98
119.0855 5995.6 206
123.081 3434.1 118
128.0619 3785.7 130
129.0698 4719.6 162
131.0858 6753 232
139.039 29025.2 999
143.0856 8107.6 279
151.0754 6894.8 237
157.1009 4230.9 145
165.054 3072 105
167.0705 10170.6 350
179.0698 2537.3 87
191.0698 5442.5 187
193.0858 3047.2 104
//
